2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol

C16H22O2 — CID 5281857

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+
InChIKeyZSCRTFONTNMQBL-NTUHNPAUSA-N
MW246.35 g/mol
LogP4.33
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol (PubChem CID 5281857) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
PubChem CID5281857
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+
InChIKeyZSCRTFONTNMQBL-NTUHNPAUSA-N
XLogP4.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol (CID 5281857) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol is CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
The InChIKey is ZSCRTFONTNMQBL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol has a molecular weight of 246.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol is sourced from PubChem (CID 5281857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).